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PUBCHEM-ZINC03735585

 MMsINC code: MMs03063610
Type: Ionized
Formula: C20H23N2O+
SMILES:   O(C)c1ccccc1C1[NH2+]CCc2c1[nH]c1c2cc(cc1C)C
InChI:   InChI=1/C20H22N2O/c1-12-10-13(2)18-16(11-12)14-8-9-21-19(20(14)22-18)15-6-4-5-7-17(15)23-3/h4-7,10-11,19,21-22H,8-9H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.417 g/mol  logS: -4.18035  SlogP: 3.09771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104818  Sterimol/B1: 4.21621  Sterimol/B2: 4.34796  Sterimol/B3: 5.16738
  Sterimol/B4: 5.68439  Sterimol/L: 15.7291 
 
 Surface and Volume Properties
  Accessible surface: 576.398  Positive charged surface: 423.775  Negative charged surface: 147.586  Volume: 321.875
  Hydrophobic surface: 531.016  Hydrophilic surface: 45.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03063609
PUBCHEM-ZINC03735585